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CHEMDIV-ZINC06751582

 MMsINC code: MMs01014590
Type: Neutral
Formula: C19H21N5O2
SMILES:   OC(=O)C1CCCN(C1)c1nnc(c2c1nn(c2C)-c1ccccc1)C
InChI:   InChI=1/C19H21N5O2/c1-12-16-13(2)24(15-8-4-3-5-9-15)22-17(16)18(21-20-12)23-10-6-7-14(11-23)19(25)26/h3-5,8-9,14H,6-7,10-11H2,1-2H3,(H,25,26)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=153.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.41 g/mol  logS: -3.2903  SlogP: 2.73334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388841  Sterimol/B1: 2.3677  Sterimol/B2: 2.79972  Sterimol/B3: 3.49292
  Sterimol/B4: 9.82961  Sterimol/L: 17.0849 
 
 Surface and Volume Properties
  Accessible surface: 596.101  Positive charged surface: 362.736  Negative charged surface: 228.241  Volume: 331.625
  Hydrophobic surface: 439.546  Hydrophilic surface: 156.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01014591
CHEMDIV-ZINC06751582